trichloro(2H2)phenol

• ChemBase ID: 134983
• Molecular Formular: C6H3Cl3O
• Molecular Mass: 197.44642
• Monoisotopic Mass: 195.92494776
• SMILES: c1c(cc(c(c1Cl)O)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(^2H₂)phenol
• IUPAC Traditional name: trichloro(^2H₂)phenol
• Synonyms: 2,4,6-Trichlorophenol-3,5-d2; 2,4,6-三氯苯酚-3,5-d2

Database IDs

• MDL Number: MFCD00142808
• PubChem SID: 162229258
• PubChem CID: 71309017

CALCULATED PROPERTIES

• Acid pKa: 5.991392
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3615582
• LogD (pH = 7.4): 2.1401427
• Log P: 3.4818146
• Molar Refractivity: 42.4533 cm^3
• Polarizability: 16.720673 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66 °C(lit.)
• Boiling Point: 246 °C(lit.)
• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 199.42 by atom % calculation
• Empirical Formula (Hill Notation): C6HD2Cl3O

DETAILS

Sigma Aldrich - 616532

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.